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Information card for entry 7242602
Preview
| Coordinates | 7242602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O3 |
|---|---|
| Calculated formula | C16 H13 N O3 |
| SMILES | o1nc(cc1c1ccc(OC)cc1)c1c(O)cccc1 |
| Title of publication | Understanding the planar conformations in diarylsubstituted heteroarenes: structural and theoretical insights |
| Authors of publication | Zia, Mehwash; Hameed, Shahid; Frontera, Antonio; Irran, Elisabeth; Naseer, Muhammad Moazzam |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 17 |
| Pages of publication | 3144 - 3151 |
| a | 25.2543 ± 0.001 Å |
| b | 5.1328 ± 0.0002 Å |
| c | 9.8457 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1276.25 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242602.cif |
| 265939 | 2021-06-05 | cif/ Updating files of 7242597, 7242598, 7242599, 7242600, 7242601, 7242602 Original log message: Adding full bibliography for 7242597--7242602.cif. |
7242602.cif |
| 263882 | 2021-04-06 | cif/ Adding structures of 7242597, 7242598, 7242599, 7242600, 7242601, 7242602 via cif-deposit CGI script. |
7242602.cif |
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Users of the data should acknowledge the original authors of the
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